NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
430460 |
2joa   |
15154 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2joa
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 71
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.006
_Stereo_assign_list.Total_e_high_states 26.382
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 6 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 TYR QB 34 no 100.0 100.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 8 ILE QG 27 no 100.0 96.4 0.000 0.000 0.000 10 1 no 0.024 0 0
1 9 GLY QA 9 no 100.0 99.9 0.691 0.691 0.000 16 2 no 0.042 0 0
1 11 ARG QD 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 MET QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 MET QG 11 no 10.0 99.9 0.064 0.064 0.000 15 0 no 0.033 0 0
1 14 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LEU QB 43 no 60.0 100.0 0.027 0.027 0.000 6 2 no 0.000 0 0
1 15 LEU QD 10 no 100.0 100.0 0.640 0.640 0.000 16 4 no 0.072 0 0
1 23 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 23 LEU QD 15 no 45.0 98.9 0.024 0.024 0.000 13 2 no 0.072 0 0
1 25 ASP QB 37 no 10.0 100.0 0.002 0.002 0.000 7 0 no 0.000 0 0
1 30 PHE QB 33 no 85.0 100.0 0.452 0.452 0.000 8 0 no 0.000 0 0
1 31 PRO QB 54 no 45.0 100.0 0.067 0.067 0.000 4 2 no 0.000 0 0
1 31 PRO QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 VAL QG 48 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 35 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 36 GLY QA 18 no 25.0 100.0 0.002 0.002 0.000 13 4 no 0.000 0 0
1 38 TYR QB 25 no 35.0 99.8 0.024 0.024 0.000 11 6 no 0.018 0 0
1 40 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 42 VAL QG 1 no 100.0 99.9 2.244 2.247 0.003 27 4 no 0.133 0 0
1 45 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 47 PRO QD 14 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.019 0 0
1 47 PRO QG 38 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 49 GLU QB 23 no 100.0 100.0 0.100 0.100 0.000 11 2 no 0.000 0 0
1 51 GLY QA 17 no 90.0 100.0 0.219 0.219 0.000 13 4 no 0.000 0 0
1 52 GLY QA 46 no 100.0 100.0 0.388 0.388 0.000 5 0 no 0.001 0 0
1 53 LEU QB 64 no 95.0 99.3 0.003 0.003 0.000 2 0 no 0.086 0 0
1 53 LEU QD 42 no 10.0 99.8 0.003 0.003 0.000 6 0 no 0.011 0 0
1 55 GLU QB 47 no 5.0 100.0 0.002 0.002 0.000 5 1 no 0.000 0 0
1 56 ASN QD 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ASP QB 16 no 95.0 100.0 0.344 0.344 0.000 13 3 no 0.004 0 0
1 58 VAL QG 5 no 100.0 100.0 5.425 5.425 0.000 17 4 no 0.000 0 0
1 61 SER QB 29 no 100.0 100.0 1.646 1.646 0.000 9 0 no 0.015 0 0
1 63 ASN QB 45 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 63 ASN QD 36 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 65 GLN QB 39 no 100.0 100.0 0.050 0.050 0.000 7 2 no 0.000 0 0
1 67 VAL QG 12 no 100.0 100.0 1.594 1.594 0.000 15 5 no 0.000 0 0
1 68 VAL QG 28 no 100.0 100.0 2.185 2.185 0.000 10 6 no 0.000 0 0
1 69 SER QB 31 no 100.0 100.0 0.199 0.199 0.000 9 5 no 0.004 0 0
1 71 ASN QB 30 no 100.0 100.0 0.513 0.513 0.000 9 4 no 0.004 0 0
1 71 ASN QD 53 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 72 ASP QB 7 no 100.0 0.0 0.000 0.000 0.000 17 7 no 0.000 0 0
1 73 VAL QG 20 no 95.0 99.9 0.158 0.159 0.000 12 2 no 0.054 0 0
1 74 SER QB 8 no 25.0 100.0 0.013 0.013 0.000 16 2 no 0.000 0 0
1 75 ASP QB 57 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 76 VAL QG 6 no 100.0 100.0 1.770 1.770 0.000 17 7 no 0.000 0 0
1 77 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 80 GLU QB 13 no 100.0 100.0 0.358 0.358 0.000 14 7 no 0.011 0 0
1 80 GLU QG 4 no 15.0 99.8 0.186 0.187 0.000 19 8 no 0.039 0 0
1 83 LEU QB 56 no 50.0 100.0 0.037 0.037 0.000 3 0 no 0.000 0 0
1 83 LEU QD 2 no 100.0 100.0 2.344 2.344 0.000 24 12 no 0.000 0 0
1 84 ASN QB 32 no 95.0 100.0 0.024 0.024 0.000 8 0 no 0.000 0 0
1 84 ASN QD 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 MET QB 44 no 5.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 85 MET QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 VAL QG 19 no 100.0 100.0 0.931 0.931 0.000 12 1 no 0.000 0 0
1 87 VAL QG 24 no 100.0 100.0 0.701 0.701 0.000 11 3 no 0.000 0 0
1 88 ARG QD 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 90 GLY QA 41 no 100.0 100.0 0.123 0.123 0.000 6 0 no 0.000 0 0
1 91 ASN QB 55 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 91 ASN QD 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 94 ILE QG 26 no 100.0 99.9 0.706 0.707 0.001 10 1 no 0.049 0 0
1 98 VAL QG 3 no 100.0 100.0 1.976 1.976 0.000 20 6 no 0.004 0 0
1 99 ILE QG 49 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 100 PRO QD 21 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 100 PRO QG 35 no 100.0 100.0 0.000 0.000 0.000 8 3 no 0.006 0 0
1 105 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 5 TRP QB 22 no 95.0 100.0 0.138 0.138 0.000 11 0 no 0.014 0 0
stop_
save_
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